3-[2-[butyl(2-carboxyethyl)amino]ethylamino]propanoic acid

C12H24N2O4 — CID 18730704

IUPAC3-[2-[butyl(2-carboxyethyl)amino]ethylamino]propanoic acid
SMILESCCCCN(CCNCCC(=O)O)CCC(=O)O
InChIInChI=1S/C12H24N2O4/c1-2-3-8-14(9-5-12(17)18)10-7-13-6-4-11(15)16/h13H,2-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyTWWSAKLNDKKWSM-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.63
Rot. Bonds12

About 3-[2-[butyl(2-carboxyethyl)amino]ethylamino]propanoic acid

3-[2-[butyl(2-carboxyethyl)amino]ethylamino]propanoic acid (PubChem CID 18730704) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-[2-[butyl(2-carboxyethyl)amino]ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[butyl(2-carboxyethyl)amino]ethylamino]propanoic acid
PubChem CID18730704
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name3-[2-[butyl(2-carboxyethyl)amino]ethylamino]propanoic acid
SMILESCCCCN(CCNCCC(=O)O)CCC(=O)O
InChIInChI=1S/C12H24N2O4/c1-2-3-8-14(9-5-12(17)18)10-7-13-6-4-11(15)16/h13H,2-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyTWWSAKLNDKKWSM-UHFFFAOYSA-N
XLogP0.63
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(diethylamino)ethylamino]propanoic acid
CID 28830296
3-[2-(decylamino)ethyl-(2-hydroxyethyl)amino]propanoic acid
CID 150216454
3-[di(pentadecyl)amino]propanoic acid
CID 101313726
3-(dioctadecylamino)propanoic acid
CID 101313756
2-[butyl-[2-(butylamino)ethyl]amino]acetic acid
CID 102514170
bis(N,N-dibutylbutan-1-amine);pentanedioic acid
CID 173189158
3-[pentyl(propyl)amino]propanoic acid
CID 82328254
3-(pentylamino)propanoic acid
CID 28830294
ethane;3-(propylamino)propanoic acid
CID 145416081
3-[2-[bis(2-methoxyethyl)amino]ethylamino]propanoic acid
CID 166790089
3-[2-[2-[propyl(2-sulfinoethyl)amino]ethylamino]ethylamino]propanoic acid
CID 145415868
N,N-dibutylbutan-1-amine;propanoic acid
CID 173098736

Frequently Asked Questions

What is the IUPAC name of 3-[2-[butyl(2-carboxyethyl)amino]ethylamino]propanoic acid?
The IUPAC name of 3-[2-[butyl(2-carboxyethyl)amino]ethylamino]propanoic acid (CID 18730704) is 3-[2-[butyl(2-carboxyethyl)amino]ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-[butyl(2-carboxyethyl)amino]ethylamino]propanoic acid?
The canonical SMILES for 3-[2-[butyl(2-carboxyethyl)amino]ethylamino]propanoic acid is CCCCN(CCNCCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[2-[butyl(2-carboxyethyl)amino]ethylamino]propanoic acid?
The InChIKey is TWWSAKLNDKKWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-2-3-8-14(9-5-12(17)18)10-7-13-6-4-11(15)16/h13H,2-10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-[butyl(2-carboxyethyl)amino]ethylamino]propanoic acid?
3-[2-[butyl(2-carboxyethyl)amino]ethylamino]propanoic acid has a molecular weight of 260.33 g/mol, XLogP of 0.63, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[butyl(2-carboxyethyl)amino]ethylamino]propanoic acid is sourced from PubChem (CID 18730704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).